2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan

C14H9ClF3NO3 — CID 70653843

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan
SMILESC/C(=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1)[N+](=O)[O-]
InChIInChI=1S/C14H9ClF3NO3/c1-8(19(20)21)6-10-3-5-13(22-10)9-2-4-12(15)11(7-9)14(16,17)18/h2-7H,1H3/b8-6-
InChIKeyGHRXGXGEWUWEPO-VURMDHGXSA-N
MW331.68 g/mol
LogP5.26
Rot. Bonds3

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan

2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan (PubChem CID 70653843) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan
PubChem CID70653843
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan
SMILESC/C(=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1)[N+](=O)[O-]
InChIInChI=1S/C14H9ClF3NO3/c1-8(19(20)21)6-10-3-5-13(22-10)9-2-4-12(15)11(7-9)14(16,17)18/h2-7H,1H3/b8-6-
InChIKeyGHRXGXGEWUWEPO-VURMDHGXSA-N
XLogP5.26
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan
CID 6085872
N-[(Z)-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 9074232
2-(4-bromophenyl)-5-[(E)-2-nitroprop-1-enyl]furan
CID 2193450
(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 67169287
3-[5-[(E)-2-nitroprop-1-enyl]furan-2-yl]pyridine
CID 55016356
(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2209676
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
(Z)-1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-N-(4-methylpiperazin-4-ium-1-yl)methanimine
CID 9058658
(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]prop-1-en-2-amine
CID 70655963
5-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-nitrophenyl)furan-2-carboxamide
CID 3600386
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
5-[4-chloro-3-(trifluoromethyl)phenyl]-N-propan-2-ylfuran-2-carboxamide
CID 1253325

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan (CID 70653843) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan is C/C(=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1)[N+](=O)[O-].
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan?
The InChIKey is GHRXGXGEWUWEPO-VURMDHGXSA-N. The full InChI is InChI=1S/C14H9ClF3NO3/c1-8(19(20)21)6-10-3-5-13(22-10)9-2-4-12(15)11(7-9)14(16,17)18/h2-7H,1H3/b8-6-.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan?
2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan has a molecular weight of 331.68 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan is sourced from PubChem (CID 70653843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).